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<p>In the present work, the performance of monolayer (100) and (111) TaON nanosheets complexed with 4-[2-[4-(dimethylamino)phenyl]diazenyl]-benzoic acid (para-methyl red) dye molecules as dye-sensitized solar cells (DSSCs) was investigated and compared with that of the dye/(101) TiO₂ nanosheet complex using both periodic and non-periodic approaches. The calculated interaction and binding energies indicated that the dye/TaON nanosheet complexes are more stable than the dye/TiO₂ counterparts. Natural Bond Orbital (NBO) and Partial Density of States (PDOS) analyses revealed that the HOMO of the dye/nanosheet complexes is primarily composed of occupied orbitals of the dye molecule, while the LUMO is dominated by unoccupied orbitals of the nanosheets. Furthermore, the dye/(100) TaON nanosheet complex exhibited the narrowest band gap among the studied systems. These findings suggest that DSSCs synthesized by complexing the dye molecule with the (100) TaON nanosheet possess superior solar cell performance compared to those based on the dye/(101) TiO₂ nanosheet complex.</p>

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Para methyl red dye complexation with the (100) and (111) TaON and (101) TiO2 monolayer nanosheets for dye-sensitized solar cell application: periodic and non-periodic DFT calculations

  • 期刊论文

  • 发表日期：

    2026年1月8日

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  • Hamidreza Jouypazadeh,
  • Hossein Farrokhpour

摘要

In the present work, the performance of monolayer (100) and (111) TaON nanosheets complexed with 4-[2-[4-(dimethylamino)phenyl]diazenyl]-benzoic acid (para-methyl red) dye molecules as dye-sensitized solar cells (DSSCs) was investigated and compared with that of the dye/(101) TiO₂ nanosheet complex using both periodic and non-periodic approaches. The calculated interaction and binding energies indicated that the dye/TaON nanosheet complexes are more stable than the dye/TiO₂ counterparts. Natural Bond Orbital (NBO) and Partial Density of States (PDOS) analyses revealed that the HOMO of the dye/nanosheet complexes is primarily composed of occupied orbitals of the dye molecule, while the LUMO is dominated by unoccupied orbitals of the nanosheets. Furthermore, the dye/(100) TaON nanosheet complex exhibited the narrowest band gap among the studied systems. These findings suggest that DSSCs synthesized by complexing the dye molecule with the (100) TaON nanosheet possess superior solar cell performance compared to those based on the dye/(101) TiO₂ nanosheet complex.